Dataset

TRANS ANETHOL.apt

Chemical Info

InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
SMILES	C/C=C/C1=CC=C(OC)C=C1
InChI Key	RUVINXPYWBROJD-ONEGZZNKSA-N
Molecular Formula	C10H12O
Exact Mass	148.200 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p42.s250.d1450
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1450
Version
Author	Peter Spiteller
Maintainer
Language	english
MetadataCreated	2024-04-22T15:53:09.824045
MetadataModified	2024-09-23T09:30:00.749832
MetadataPublished	2023-12-24 21:57:47

Field	Value
Measurement Technique	a
Measurement Variables	NMR solvent : D2O acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBO BB-1H-D Z-GRD Z8248/080 Temperature : 298 K magnetic field strength : 9.391509674744551 Tesla number of scans : 8192 scans nuclear magnetic resonance pulse sequence : aptsp.ber Spectral Width : 180.120377905106 number of data points : 5 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
CHEMBL452630	ChEMBL
35616	ChEBI
C10428	KEGG Ligand
ANETHOLE	rxnorm
DB15916	DrugBank
HY-B0900	MedChemExpress
MCULE-2192618547	Mcule
LSM-44647	LINCS
TUTZAM	CCDC
ZINC000000967630	ZINC
J61.645A	Nikkaji
J4.026F	Nikkaji
DTXSID9020087	EPA CompTox Dashboard
30001040	NMRShiftDB
477836	eMolecules
35616	Rhea
CB3228733	ChemicalBook
154344	Brenda
MTBLC35616	Metabolights
19099	Brenda
CB0228732	ChemicalBook
14867360	PubChem: Thomson Pharma
637563	PubChem
PD000888	ProbesDrugs
ANETHOLE	clinicaltrials
SCHEMBL48599	SureChEMBL
109957-71-3	ACToR
4180-23-8	ACToR
104-46-1	ACToR
Q3JEK5DO4K	FDA SRS
The data in this table is sourced from UniChem at EBI.